N-benzyl-2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamide

• ChemBase ID: 182572
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCc1ccccc1)cc3)CCC2
• Canonical SMILES: O=C(NCc1ccccc1)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C21H19NO4/c23-20(22-12-14-5-2-1-3-6-14)13-25-15-9-10-17-16-7-4-8-18(16)21(24)26-19(17)11-15/h1-3,5-6,9-11H,4,7-8,12-13H2,(H,22,23)
• InChIKey: VWJDSDISIDJYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamide
• IUPAC Traditional name: N-benzyl-2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164238482
• PubChem CID: 735253

CALCULATED PROPERTIES

• Acid pKa: 13.76062
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.920666
• LogD (pH = 7.4): 2.920666
• Log P: 2.920666
• Molar Refractivity: 96.8658 cm^3
• Polarizability: 37.49348 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds